
Since Ref. [1]} and [2]} does not provide enough information on how the onsite energy depends on the nearby atomic configuration, we can calculate only the value of \(\alpha \) , but not \(\kappa \) . The numerical value of \(\kappa \)  can be obtained either by ab initio method, such as DFT, or calibrated by the experimental measurements on \(\alpha _{dp}\)  with the formula \(\kappa = \alpha _{dp} - 2\alpha \) .
